3,4,5-trimethoxy-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide

C21H23N3O7S2 — CID 2017240

IUPAC3,4,5-trimethoxy-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3s2)cc(OC)c1OC
InChIInChI=1S/C21H23N3O7S2/c1-28-16-10-13(11-17(29-2)19(16)30-3)20(25)23-21-22-15-5-4-14(12-18(15)32-21)33(26,27)24-6-8-31-9-7-24/h4-5,10-12H,6-9H2,1-3H3,(H,22,23,25)
InChIKeyBOQMKMYAQCBHSN-UHFFFAOYSA-N
MW493.56 g/mol
LogP2.60
Rot. Bonds7

About 3,4,5-trimethoxy-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide

3,4,5-trimethoxy-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 2017240) has the molecular formula C21H23N3O7S2 and a molecular weight of 493.56 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID2017240
Molecular FormulaC21H23N3O7S2
Molecular Weight493.56 g/mol
Exact Mass493.10
IUPAC Name3,4,5-trimethoxy-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3s2)cc(OC)c1OC
InChIInChI=1S/C21H23N3O7S2/c1-28-16-10-13(11-17(29-2)19(16)30-3)20(25)23-21-22-15-5-4-14(12-18(15)32-21)33(26,27)24-6-8-31-9-7-24/h4-5,10-12H,6-9H2,1-3H3,(H,22,23,25)
InChIKeyBOQMKMYAQCBHSN-UHFFFAOYSA-N
XLogP2.60
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3,4,5-trimethoxy-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide (CID 2017240) is 3,4,5-trimethoxy-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide is COc1cc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3s2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is BOQMKMYAQCBHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S2/c1-28-16-10-13(11-17(29-2)19(16)30-3)20(25)23-21-22-15-5-4-14(12-18(15)32-21)33(26,27)24-6-8-31-9-7-24/h4-5,10-12H,6-9H2,1-3H3,(H,22,23,25).
What are the key properties of 3,4,5-trimethoxy-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
3,4,5-trimethoxy-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 493.56 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 2017240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).